Metal oxide-supported metal nanoparticles are widely used as catalysts in various industrial processes.1 Metal oxides have been found not only helping the dispersion of metal nanoparticles, but also in some cases participating in the reaction directly.2 The interface between the oxide and the other components can obtain new synergistic catalytic effects. To further optimize the performance of the oxide, it requires enough knowledge of reaction mechanisms and active sites to be able to design catalysts on desire. Due to the complexity of reaction kinetics and catalysts, it is extremely difficult to obtain all of these necessary details from current experimental techniques. Here, we will present our theoretical studies by combining density functional theory (DFT) and kinetic modeling on metal oxide catalysts.3-6 Such studies allow us make insight into how the oxide catalysts function during a reaction. It also provides the guidance to tune or modify their behaviors to achieve higher activity, selectivity and stability (Figure 1).7,8 Overall, the chemical behavior of the metal oxide catalysts reflects their unique structure at the nanometer level. The theoretical studies can provide a conceptual framework for modifying or controlling the chemical properties of metal oxide-based catalysts and for engineering novel catalysts.

Theoretical insights into metal oxide nanocatalysts

246th National Meeting (2013)

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